2-[2-[[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]ethyl]isoindole-1,3-dione

C18H15Cl2FN2O2 — CID 8639357

IUPAC2-[2-[[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]ethyl]isoindole-1,3-dione
SMILESC[C@@H](NCCN1C(=O)c2ccccc2C1=O)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C18H15Cl2FN2O2/c1-10(13-8-16(21)15(20)9-14(13)19)22-6-7-23-17(24)11-4-2-3-5-12(11)18(23)25/h2-5,8-10,22H,6-7H2,1H3/t10-/m1/s1
InChIKeyRZKNXRGUZSWQOI-SNVBAGLBSA-N
MW381.23 g/mol
LogP4.08
Rot. Bonds5

About 2-[2-[[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]ethyl]isoindole-1,3-dione

2-[2-[[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]ethyl]isoindole-1,3-dione (PubChem CID 8639357) has the molecular formula C18H15Cl2FN2O2 and a molecular weight of 381.23 g/mol. Its IUPAC name is 2-[2-[[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]ethyl]isoindole-1,3-dione
PubChem CID8639357
Molecular FormulaC18H15Cl2FN2O2
Molecular Weight381.23 g/mol
Exact Mass380.05
IUPAC Name2-[2-[[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]ethyl]isoindole-1,3-dione
SMILESC[C@@H](NCCN1C(=O)c2ccccc2C1=O)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C18H15Cl2FN2O2/c1-10(13-8-16(21)15(20)9-14(13)19)22-6-7-23-17(24)11-4-2-3-5-12(11)18(23)25/h2-5,8-10,22H,6-7H2,1H3/t10-/m1/s1
InChIKeyRZKNXRGUZSWQOI-SNVBAGLBSA-N
XLogP4.08
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.23
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]ethyl]isoindole-1,3-dione (CID 8639357) is 2-[2-[[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]ethyl]isoindole-1,3-dione is C[C@@H](NCCN1C(=O)c2ccccc2C1=O)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of 2-[2-[[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]ethyl]isoindole-1,3-dione?
The InChIKey is RZKNXRGUZSWQOI-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H15Cl2FN2O2/c1-10(13-8-16(21)15(20)9-14(13)19)22-6-7-23-17(24)11-4-2-3-5-12(11)18(23)25/h2-5,8-10,22H,6-7H2,1H3/t10-/m1/s1.
What are the key properties of 2-[2-[[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]ethyl]isoindole-1,3-dione?
2-[2-[[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]ethyl]isoindole-1,3-dione has a molecular weight of 381.23 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 8639357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).